Thermal rectification in nozzle-like graphene/boron nitride nanoribbons: A molecular dynamics simulation
Zarghami Dehaghani M. Molaei F. Spitas C. Hamed Mashhadzadeh A.
May 2022Elsevier B.V.
Computational Materials Science
2022#207
Innovations in manufacture of graphene-based nano-devices are principally the outcome of engineering of the nanostructure, while advanced nano-transistors, thermal logic nano-circuits, and thermal nano-diodes are multi-component tailor-made nanomaterials with precise molecular layout. To achieve such delicate graphene-based nanostructures, it is essential to optimize both materials and geometrical parameters. Herein we introduce nozzle-like graphene (G)/boron nitride (BN) nanostructures with very high unidirectional thermal rectification efficiency applying classical molecular dynamics (MD) simulations using Tersoff potential. A series of nozzle-like G/BN and BN/G nanoribbons with variable throat width, L (5–50 Å) and convergence angle, ϴ (20-90°) under average T = 300 K andΔT = 40 K (temperature differences between the thermal baths) situation were simulated to provide a complete image of thermal rectification for such nozzle-like nanostructures to be intended as thermal nano-diodes. Thermal conductivity and rectification analyses unveiled nozzle-like G/BN devices with a comparatively excellent unidirectional thermal rectification of ∼ 25%, at L = 40 Å and ϴ = 60°, which was conceptualized in view of phonon scattering perspective. We believe that the outcome of this survey would open new avenues in manufacturing tailor-made graphene-based nano-diodes.
Boron-nitride , Graphene , Molecular dynamic simulation , Nozzle-like nanoribbon , Thermal rectification
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School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran
Mining and Geological Engineering Department, The University of Arizona, Arizona, United States
Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, Kazakhstan
School of Chemical Engineering
Mining and Geological Engineering Department
Mechanical and Aerospace Engineering
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